60196431 -OEChem-05072402363D 49 49 0 1 0 0 0 0 0999 V2000 2.9864 -1.1383 2.0251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -4.6065 1.0533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.9648 0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -0.5640 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 3.2610 -1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 1.0434 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 2.1316 0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0037 1.1960 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 0.1194 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 2.1282 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 0.2039 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 3.2052 3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.5886 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 2.3144 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -0.8469 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 1.5713 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 0.2064 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -1.5037 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -1.8639 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -2.1027 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -2.8234 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -3.0623 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -3.4226 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 0.0591 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.0423 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.1127 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 2.1890 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 1.1136 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 -0.8719 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 0.2051 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.1547 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 2.2883 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 1.1978 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 0.0966 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 4.1985 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 3.2019 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 3.0364 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 3.2832 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 1.7610 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.7442 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 -0.7396 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 -1.8556 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 2.1619 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 1.4465 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -0.3021 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 0.3501 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -1.8786 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -3.1049 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -3.5257 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 M END > 60196431 > 1.4 > 1 98 10 25 55 46 15 22 60 35 34 21 41 32 104 7 78 89 52 100 13 24 20 72 2 83 92 28 63 75 19 56 9 105 44 93 90 87 17 33 48 94 99 91 85 59 40 61 81 12 31 6 74 4 84 79 86 69 62 68 14 37 11 29 88 43 16 80 51 53 102 67 23 18 5 64 97 96 70 47 27 71 101 38 45 77 49 30 8 58 76 54 26 3 42 65 57 73 36 50 66 39 95 103 82 > 18 1 -0.18 13 0.66 14 0.06 17 0.28 18 0.08 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 -0.43 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 7 0.28 > 12 > 6 1 12 hydrophobe 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 4 6 8 9 11 hydrophobe 6 18 19 20 21 22 23 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0396864F00000001 > 34.8468 > 30.447 > 1100329 8 18334851757930109094 11014199 57 17471574326767125839 11112662 9 16699454689567226608 12156800 1 17835221712879578752 13083527 12 18042674019149542816 161222 10 16413472759482170263 17138139 8 18129664235170203557 17492 54 18261690236937421916 20626108 58 18263064544968165009 238 59 18042140828692011333 3060560 45 18115304608726818365 484989 97 18189911983452265303 > 459.46 6.8 5.6 2.41 13.68 3.27 1.12 0.1 -3.88 -1.31 2.27 -1.14 -1.49 -1.64 > 892.318 > 278.7 > 2 5 10 $$$$